LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Plagionicin A

Systematic Name

Synonyms

LM ID

LMPK03000075

Formula

C₃₅H₆₄O₇

Exact Mass

Calculate m/z

596.465205

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Disepalum plagioneurum (#1766674)

Magnoliopsida (#3398)

Cytotoxic monotetrahydrofuran acetogenins from Disepalum plagioneurum.,
J Nat Prod, 2006

Pubmed ID: 16989521

String Representations

InChiKey (Click to copy)

CXGJYQUHSPDSCC-NPYHMLDVSA-N

InChi (Click to copy)

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29?,30+,31+,32+,33+,34+/m0/s1

SMILES (Click to copy)

C1(CC[C@H](O)CCCCC(O)CCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CCCCCCCCCCCC)CC2)C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID

44583892

Calculated Physicochemical Properties

Heavy Atoms 42

Rings 2

Aromatic Rings 0

Rotatable Bonds 26

Van der Waals Molecular Volume 645.59

Topological Polar Surface Area 120.59

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 9.07

Molar Refractivity 171.77

Admin

Created at

16th Jun 2020

Updated at